N-carbamimidoyl-2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)thiophen-3-yl]acetamide

• ChemBase编号: 4742
• 分子式: C22H22ClN3O2S
• 平均质量: 427.94698
• 单一同位素质量: 427.11212564
• SMILES: CCCOc1ccc(cc1)c1csc(c1CC(=O)NC(=N)N)c1ccccc1Cl
• Canonical SMILES: CCCOc1ccc(cc1)c1csc(c1CC(=O)NC(=N)N)c1ccccc1Cl
• InChI: InChI=1S/C22H22ClN3O2S/c1-2-11-28-15-9-7-14(8-10-15)18-13-29-21(16-5-3-4-6-19(16)23)17(18)12-20(27)26-22(24)25/h3-10,13H,2,11-12H2,1H3,(H4,24,25,26,27)
• InChIKey: VZSMTBLDWPKVRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-carbamimidoyl-2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)thiophen-3-yl]acetamide
• IUPAC传统名: N-carbamimidoyl-2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)thiophen-3-yl]acetamide
• 别名: N-[amino(imino)methyl]-2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)-3-thienyl]acetamide

登记号

• PubChem SID: 160968174; 99443560
• PubChem CID: 11995761

理论计算性质

JChem

• Acid pKa: 13.18781
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.727908
• LogD (pH = 7.4): 4.8480463
• Log P: 4.9262447
• 摩尔折射率: 127.7274 cm^3
• 极化性: 47.54908 Å^3
• 极化表面积: 88.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 5.16
• LOG S: -5.74
• 溶解度: 7.83e-04 g/l

详细说明

DrugBank - DB07089

Drug information: experimental